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https://github.com/pfloos/quack
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80 lines
1.7 KiB
Fortran
80 lines
1.7 KiB
Fortran
subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Build roots and weights of quadrature grid
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nRad
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integer,intent(in) :: nAng
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integer,intent(in) :: nGrid
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! Local variables
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integer :: i,j,k
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double precision :: scale
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double precision,allocatable :: Radius(:)
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double precision,allocatable :: RadWeight(:)
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double precision,allocatable :: XYZ(:,:)
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double precision,allocatable :: XYZWeight(:)
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! Output variables
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: weight(nGrid)
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! Memory allocation
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allocate(Radius(nRad),RadWeight(nRad),XYZ(ncart,nAng),XYZWeight(nAng))
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! Findthe radial grid
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scale = 1d0
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call EulMac(Radius,RadWeight,nRad,scale)
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write(*,20)
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write(*,30)
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write(*,20)
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do i = 1,nRad
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write(*,40) i,Radius(i),RadWeight(i)
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end do
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write(*,20)
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write(*,*)
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! Find the angular grid
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call Lebdev(XYZ,XYZWeight,nAng)
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write(*,20)
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write(*,50)
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write(*,20)
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do j = 1,nAng
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write(*,60) j,(XYZ(k,j),k=1,ncart), XYZWeight(j)
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end do
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write(*,20)
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! Form the roots and weights
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k = 0
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do i=1,nRad
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do j=1,nAng
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k = k + 1
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root(:,k) = Radius(i)*XYZ(:,j)
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weight(k) = RadWeight(i)*XYZWeight(j)
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enddo
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enddo
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! Print grids
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20 format(T2,58('-'))
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30 format(T20,'Radial Quadrature',/, &
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T6,'I',T26,'Radius',T50,'Weight')
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40 format(T3,I4,T18,F17.10,T35,F25.10)
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50 format(T20,'Angular Quadrature',/, &
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T6,'I',T19,'X',T29,'Y',T39,'Z',T54,'Weight')
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60 format(T3,I4,T13,3F10.5,T50,F10.5)
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end subroutine quadrature_grid
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